Details of the Drug

General Information of Drug (ID: DMCSMX4)

• Drug Name: Cardiolipin
• Synonyms: Cardiolipins(20:4w3/20:4w6/18:2w6/18:2w6); Cardiolipins(20:4n3/20:4n6/18:2n6/18:2n6); Cardiolipin(20:4w3/20:4w6/18:2w6/18:2w6); Cardiolipin(20:4n3/20:4n6/18:2n6/18:2n6); CL(20:4w3/20:4w6/18:2w6/18:2w6); CL(20:4n3/20:4n6/18:2n6/18:2n6); CL(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0); CL(1'-[20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)],3'-[18:2(9Z,12Z)/18:2(9Z,12Z)])

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 1493.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 78
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 17
• Chemical Identifiers:
  Formula: C81H140Na2O17P2
  IUPAC Name: disodium;[3-[2,3-di(octadeca-9,12-dienoyloxy)propoxy-oxidophosphoryl]oxy-2-hydroxypropyl] 2,3-di(octadeca-9,12-dienoyloxy)propyl phosphate
  Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC.[Na+].[Na+]
  InChI: InChI=1S/C81H142O17P2.2Na/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;;/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90);;/q;2*+1/p-2
  InChIKey: ZGSPNIOCEDOHGS-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 75228679
  TTD ID: D0V6RT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenine nucleotide translocator 1 (SLC25A4)	TTU5A6Q	ADT1_HUMAN	Inhibitor	[1]

References

• [1] DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.